N-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide

C28H31NO4 — CID 177222105

IUPACN-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide
SMILESCC(C)(C)c1cc(N(C(=O)c2cccc(O)c2)C(=O)c2cccc(O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C28H31NO4/c1-27(2,3)20-15-21(28(4,5)6)17-22(16-20)29(25(32)18-9-7-11-23(30)13-18)26(33)19-10-8-12-24(31)14-19/h7-17,30-31H,1-6H3
InChIKeyUPKASNWLSSEDAM-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.18
Rot. Bonds3

About N-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide

N-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide (PubChem CID 177222105) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide.

Molecular Properties

Compound NameN-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide
PubChem CID177222105
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC NameN-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide
SMILESCC(C)(C)c1cc(N(C(=O)c2cccc(O)c2)C(=O)c2cccc(O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C28H31NO4/c1-27(2,3)20-15-21(28(4,5)6)17-22(16-20)29(25(32)18-9-7-11-23(30)13-18)26(33)19-10-8-12-24(31)14-19/h7-17,30-31H,1-6H3
InChIKeyUPKASNWLSSEDAM-UHFFFAOYSA-N
XLogP6.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-(4-hydroxyphenyl)-N-methylbenzamide
CID 28739062
3-hydroxy-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60891416
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-3-hydroxybenzamide
CID 79667906
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate
CID 23850196
N-[2,6-di(propan-2-yl)phenyl]-3-hydroxy-N-(3-hydroxybenzoyl)benzamide
CID 177222127
1,2-bis(3-hydroxyphenyl)ethane-1,2-dione
CID 13158606
CID 66671873
CID 66671873
CID 174830791
CID 174830791
3-hydroxybenzoic acid;hydrochloride
CID 118389750
1-(3-hydroxyphenyl)-3,3-dimethylbutan-1-one
CID 68669606
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-hydroxybenzamide
CID 110026112
3-hydroxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112660294

Frequently Asked Questions

What is the IUPAC name of N-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide?
The IUPAC name of N-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide (CID 177222105) is N-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide.
What is the SMILES notation for N-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide?
The canonical SMILES for N-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide is CC(C)(C)c1cc(N(C(=O)c2cccc(O)c2)C(=O)c2cccc(O)c2)cc(C(C)(C)C)c1.
What is the InChIKey of N-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide?
The InChIKey is UPKASNWLSSEDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-27(2,3)20-15-21(28(4,5)6)17-22(16-20)29(25(32)18-9-7-11-23(30)13-18)26(33)19-10-8-12-24(31)14-19/h7-17,30-31H,1-6H3.
What are the key properties of N-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide?
N-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide has a molecular weight of 445.56 g/mol, XLogP of 6.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-ditert-butylphenyl)-3-hydroxy-N-(3-hydroxybenzoyl)benzamide is sourced from PubChem (CID 177222105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).